Electron transport through heterocyclic molecule: Ab initio molecular orbital theory

W. W. Cheng; Y. X. Liao; H. Chen; R. Note; H. Mizuseki; Y. Kawazoe

doi:10.1016/j.physleta.2004.04.043

Electron transport through heterocyclic molecule: Ab initio molecular orbital theory

W. W. Cheng, Y. X. Liao, H. Chen, R. Note, H. Mizuseki, Y. Kawazoe

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

11 Citations (Scopus)

Abstract

We have calculated the electron transport properties of molecule wires by an ab initio molecule orbital theory on the basis of the first-principles density functional theory (DFT) and the non-equilibrium Green function (NEGF) technique. The wires are made of heterocyclic molecule (furan, thiophene, and pyrrole, shown in first figure), in contact with the atomic scale Au electrodes. The results of our calculation reveal: (1) the furan has a much high conductance in contrast to the others and (2) the heteroatom can significantly affect the transport property by changing electronic structure of the heterocyclic molecule. We find the step-like I-V feature qualitative agreement with the experimental findings.

Original language	English
Pages (from-to)	412-416
Number of pages	5
Journal	Physics Letters, Section A: General, Atomic and Solid State Physics
Volume	326
Issue number	5-6
DOIs	https://doi.org/10.1016/j.physleta.2004.04.043
Publication status	Published - 2004 Jun 14

Keywords

31.15.Ar
73.23.-b
85.65.+h
DFT
Electron transport
Heterocyclic
NEGF
Step-like

ASJC Scopus subject areas

Physics and Astronomy(all)

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10.1016/j.physleta.2004.04.043

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title = "Electron transport through heterocyclic molecule: Ab initio molecular orbital theory",

abstract = "We have calculated the electron transport properties of molecule wires by an ab initio molecule orbital theory on the basis of the first-principles density functional theory (DFT) and the non-equilibrium Green function (NEGF) technique. The wires are made of heterocyclic molecule (furan, thiophene, and pyrrole, shown in first figure), in contact with the atomic scale Au electrodes. The results of our calculation reveal: (1) the furan has a much high conductance in contrast to the others and (2) the heteroatom can significantly affect the transport property by changing electronic structure of the heterocyclic molecule. We find the step-like I-V feature qualitative agreement with the experimental findings.",

keywords = "31.15.Ar, 73.23.-b, 85.65.+h, DFT, Electron transport, Heterocyclic, NEGF, Step-like",

author = "Cheng, {W. W.} and Liao, {Y. X.} and H. Chen and R. Note and H. Mizuseki and Y. Kawazoe",

note = "Funding Information: The study is supported by the National Science Foundation of China (NSFC) under Project 90206031, the National Key Program of Basic Research Development of China (Grant No. G2000067107), and Special Coordination Funds of the Ministry of Education, Culture, Sports, Science and Technology of the Japanese Government. The author would like to express their sincere thanks to the support from the staff at the Center for Computational Materials Science of IMR-Tohoku University for the use of the SR8000 G/64 supercomputer facilities.",

year = "2004",

month = jun,

day = "14",

doi = "10.1016/j.physleta.2004.04.043",

language = "English",

volume = "326",

pages = "412--416",

journal = "Physics Letters, Section A: General, Atomic and Solid State Physics",

issn = "0375-9601",

publisher = "Elsevier",

number = "5-6",

}

TY - JOUR

T1 - Electron transport through heterocyclic molecule

T2 - Ab initio molecular orbital theory

AU - Cheng, W. W.

AU - Liao, Y. X.

AU - Chen, H.

AU - Note, R.

AU - Mizuseki, H.

AU - Kawazoe, Y.

N1 - Funding Information: The study is supported by the National Science Foundation of China (NSFC) under Project 90206031, the National Key Program of Basic Research Development of China (Grant No. G2000067107), and Special Coordination Funds of the Ministry of Education, Culture, Sports, Science and Technology of the Japanese Government. The author would like to express their sincere thanks to the support from the staff at the Center for Computational Materials Science of IMR-Tohoku University for the use of the SR8000 G/64 supercomputer facilities.

PY - 2004/6/14

Y1 - 2004/6/14

N2 - We have calculated the electron transport properties of molecule wires by an ab initio molecule orbital theory on the basis of the first-principles density functional theory (DFT) and the non-equilibrium Green function (NEGF) technique. The wires are made of heterocyclic molecule (furan, thiophene, and pyrrole, shown in first figure), in contact with the atomic scale Au electrodes. The results of our calculation reveal: (1) the furan has a much high conductance in contrast to the others and (2) the heteroatom can significantly affect the transport property by changing electronic structure of the heterocyclic molecule. We find the step-like I-V feature qualitative agreement with the experimental findings.

AB - We have calculated the electron transport properties of molecule wires by an ab initio molecule orbital theory on the basis of the first-principles density functional theory (DFT) and the non-equilibrium Green function (NEGF) technique. The wires are made of heterocyclic molecule (furan, thiophene, and pyrrole, shown in first figure), in contact with the atomic scale Au electrodes. The results of our calculation reveal: (1) the furan has a much high conductance in contrast to the others and (2) the heteroatom can significantly affect the transport property by changing electronic structure of the heterocyclic molecule. We find the step-like I-V feature qualitative agreement with the experimental findings.

KW - 31.15.Ar

KW - 73.23.-b

KW - 85.65.+h

KW - DFT

KW - Electron transport

KW - Heterocyclic

KW - NEGF

KW - Step-like

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DO - 10.1016/j.physleta.2004.04.043

M3 - Article

AN - SCOPUS:2942594289

VL - 326

SP - 412

EP - 416

JO - Physics Letters, Section A: General, Atomic and Solid State Physics

JF - Physics Letters, Section A: General, Atomic and Solid State Physics

SN - 0375-9601

IS - 5-6

ER -

Electron transport through heterocyclic molecule: Ab initio molecular orbital theory

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